Taweetham Limpanuparb

Bio: Taweetham Limpanuparb is an academic researcher from Mahidol University International College. The author has contributed to research in topics: Coulomb operator & Blue bottle experiment. The author has an hindex of 11, co-authored 44 publications receiving 295 citations. Previous affiliations of Taweetham Limpanuparb include Australian National University & Mahidol University.

A DFT investigation of methanolysis and hydrolysis of triacetin

Abstract: The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p) level of calculation. Twelve elementary steps of triacetin methanolysis were studied under acid-catalyzed and base-catalyzed conditions. The mechanism of acid-catalyzed methanolysis reaction which has not been reported yet for any esters was proposed. The effects of substitution, methanolysis/hydrolysis position, solvent and face of nucleophilic attack on the free energy of reaction and activation energy were examined. The prediction confirmed the facile position at the middle position of glycerol observed by NMR techniques. The calculated activation energy and the trends of those factors agree with existing experimental observations in biodiesel production.

Greening the Traffic Light: Air Oxidation of Vitamin C Catalyzed by Indicators

Abstract: Modifications of the classical blue bottle experiment, air oxidation of glucose catalyzed by methylene blue under alkaline conditions, were investigated. Following the green chemistry formulation proposed by Wellman and Noble, we studied the visual behaviors of air oxidation of vitamin C catalyzed by redox indicators. New formulations for the chemical traffic light and vanishing valentine experiments are presented in this paper. We also report, for the first time, chemical pattern formation in this oxidation reaction of ascorbic acid. These results open many possibilities for laboratory practicals as well as demonstration activities.

Blue Bottle Experiment: Learning Chemistry without Knowing the Chemicals

Abstract: The blue bottle experiment is a popular chemical demonstration because of its simplicity and visual appeal. Most papers on the topic focus on a new formulation or a new presentation, but only a few discuss pedagogical application for a full lab session. This article describes the use of this experiment in the first session of undergraduate chemistry laboratory at the Mahidol University International College. Practical activities are designed to foster critical thinking and student-centered learning during a four-hour lab session. The main theme of our teaching is scientific method. Students are encouraged to work with a peer to propose hypotheses and test them. With a series of guidances and hints from the instructor and group discussion, students can propose the reaction mechanism for the experiment without knowing the identity of the chemicals in the reaction. Procedures described in this article may be used elsewhere with minimal modification.

Resolutions of the Coulomb operator. Part III. Reduced-rank Schrödinger equations.

Abstract: We consider a modified Schrodinger equation wherein the electron-electron repulsion terms rij−1 are approximated by truncated one-particle resolutions. Numerical results for the He atom and H2 molecule at the Hartree–Fock, second-order Moller–Plesset, and configuration interaction levels show that the solutions of the resulting reduced-rank Schrodinger equations converge rapidly, and that even low-rank approximations can yield energies with chemical accuracy.

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

Physics-inspired structural representations for molecules and materials.

Abstract: The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian coordinates of the atoms into a suitable representation. The development of atomic-scale representations has played, and continues to play, a central role in the success of machine-learning methods for chemistry and materials science. This review summarizes the current understanding of the nature and characteristics of the most commonly used structural and chemical descriptions of atomistic structures, highlighting the deep underlying connections between different frameworks, and the ideas that lead to computationally efficient and universally applicable models. It emphasizes the link between properties, structures, their physical chemistry and their mathematical description, provides examples of recent applications to a diverse set of chemical and materials science problems, and outlines the open questions and the most promising research directions in the field.

Atomic Cluster Expansion: Completeness, Efficiency and Stability

Abstract: The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling properties of atomistic systems. Our presentation extends the derivation by proposing a precomputation algorithm that yields immediate guarantees that a complete basis is obtained. We provide a fast recursive algorithm for efficient evaluation and illustrate its performance in numerical tests. Finally, we discuss generalisations and open challenges, particularly from a numerical stability perspective, around basis optimisation and parameter estimation, paving the way towards a comprehensive analysis of the convergence to a high-fidelity reference model.

Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study

Abstract: The copolymerization reactions of carbon dioxide and epoxides to give polycarbonates were examined by density functional theory (DFT), and chemically accurate thermochemical data (benchmarked to experimental values) were obtained via composite ab initio methods. All of the examples studied, i.e., formation of poly(ethylene carbonate), poly(propylene carbonate), poly(chloropropylene carbonate), poly(styrene carbonate), poly(cyclohexene carbonate), and poly(indene carbonate), exhibited enthalpies of polymerization of 21–23 kcal/mol, with the exception of poly(cyclopentene carbonate) (15.8 kcal/mol) which suffers both ring strain and intramolecular steric repulsion caused by the cyclopentane ring fused to the polymer chain. The metal-free carbonate backbiting reaction by a free anionic polycarbonate strand is inhibited by bulky groups at the methine carbon but is accelerated by resonance stabilization of the pentavalent transition state in the case involving poly(styrene carbonate). Nucleophilic attack at th...